(17-Ethenyl-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate
| Internal ID | 4cfbf257-56fc-4bec-acf3-4c82362d7257 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (17-ethenyl-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-7-17-9-11-20-19-10-8-18-14-25(27-5,28-6)13-12-23(18,3)22(19)21(29-16(2)26)15-24(17,20)4/h7,17-22H,1,8-15H2,2-6H3 |
| InChI Key | DFIVKIIAHILUSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (17-Ethenyl-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8a6632f0-8728-11ee-9e98-739217904406.jpg "2D Structure of (17-Ethenyl-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6309 | 63.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5998 | 59.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8125 | 81.25% |
| P-glycoprotein inhibitior | - | 0.5299 | 52.99% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.5589 | 55.89% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.8376 | 83.76% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.8524 | 85.24% |
| CYP2C8 inhibition | - | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | + | 0.5064 | 50.64% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6938 | 69.38% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5242 | 52.42% |
| Acute Oral Toxicity (c) | III | 0.7362 | 73.62% |
| Estrogen receptor binding | + | 0.7228 | 72.28% |
| Androgen receptor binding | + | 0.5965 | 59.65% |
| Thyroid receptor binding | + | 0.6392 | 63.92% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.7441 | 74.41% |
| PPAR gamma | + | 0.6162 | 61.62% |
| Honey bee toxicity | - | 0.6097 | 60.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.09% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.64% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.63% | 95.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.03% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.83% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.24% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.65% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74394411 |
| LOTUS | LTS0070467 |
| wikiData | Q104977894 |